First-Principles Determination of Chain-Structure Instability in KNbO$_3$

Preprint

21 December 1994

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.mtrl-th/9412008

Abstract

A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO$_3$ has been obtained by first-principles calculations using an LAPW linear response approach. The wavevector dependence of the instability reveals pronounced two-dimensional character, which corresponds to chains oriented along $\left$\ directions of displaced Nb atoms. The results are discussed in relation to models of the ferroelectric phase transitions.

Keywords

PRINCIPLES DETERMINATION
STRUCTURAL INSTABILITY
FERROELECTRIC PHASE
PHASE TRANSITIONS
COMPLETE MAPPING
CHAIN STRUCTURE
TRANSITIONS
KNBO

All Related Versions

Version 1, 1994-12-21, ArXiv
Published version: Physical Review Letters, 74 (20), 4067.

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